CHEBI:69585 - 3beta,4beta,23-trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid

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ChEBI Name 3beta,4beta,23-trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid
ChEBI ID CHEBI:69585
Definition A natural product found in Paeonia rockii subspeciesrockii.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C28H42O5
Net Charge 0
Average Mass 458.63010
Monoisotopic Mass 458.30322
InChI InChI=1S/C28H42O5/c1-17-7-12-27(23(31)32)14-13-25(3)18(19(27)15-17)5-6-20-24(2)10-9-22(30)28(33,16-29)21(24)8-11-26(20,25)4/h5,19-22,29-30,33H,1,6-16H2,2-4H3,(H,31,32)/t19-,20+,21+,22-,24+,25+,26+,27-,28+/m0/s1
InChIKey CWGWAPNPOADHFH-KZXOKDQESA-N
SMILES [H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](O)(CO)[C@]3([H])CC[C@@]12C)C(O)=O
Metabolite of Species Details
Paeonia rockii subsp. rockii (NCBI:txid459179) Found in root (BTO:0001188). Isolated from chloroform soluble extract of air-dried and powdered roots See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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ChEBI Ontology
Outgoing 3beta,4beta,23-trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid (CHEBI:69585) has role metabolite (CHEBI:25212)
3beta,4beta,23-trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid (CHEBI:69585) is a hydroxy steroid (CHEBI:35350)
Citation Waiting for Citations Type Source
21954959 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:tertiary alcohol(CHEBI:26878); ISA:organic hydroxy compound(CHEBI:33822); ISA:polyol(CHEBI:26191); ISA:secondary alcohol(CHEBI:35681); ISA:carboxylic acid(CHEBI:33575); ISA:monocarboxylic acid(CHEBI:25384); ISA:organonitrogen compound(CHEBI:35352); ISA:carbonyl compound(CHEBI:36586); ISA:primary alcohol(CHEBI:15734);